N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride

C34H30Cl2N8S — CID 70595089

About N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride

N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride (PubChem CID 70595089) has the molecular formula C34H30Cl2N8S and a molecular weight of 653.64 g/mol. Its IUPAC name is N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride.

Molecular Properties

• Compound Name: N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
• PubChem CID: 70595089
• Molecular Formula: C34H30Cl2N8S
• Molecular Weight: 653.64 g/mol
• Exact Mass: 652.17
• IUPAC Name: N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
• SMILES: Cl.Cl.N/C(=N\Cc1ccccc1)c1ccc2nc(-c3ccc(-c4nc5ccc(/C(N)=N/Cc6ccccc6)cc5[nH]4)s3)[nH]c2c1
• InChI: InChI=1S/C34H28N8S.2ClH/c35-31(37-19-21-7-3-1-4-8-21)23-11-13-25-27(17-23)41-33(39-25)29-15-16-30(43-29)34-40-26-14-12-24(18-28(26)42-34)32(36)38-20-22-9-5-2-6-10-22;;/h1-18H,19-20H2,(H2,35,37)(H2,36,38)(H,39,41)(H,40,42);2*1H
• InChIKey: JDMFRTPSSOIGKB-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 134.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.64
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?

The IUPAC name of N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride (CID 70595089) is N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride.

What is the SMILES notation for N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?

The canonical SMILES for N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride is Cl.Cl.N/C(=N\Cc1ccccc1)c1ccc2nc(-c3ccc(-c4nc5ccc(/C(N)=N/Cc6ccccc6)cc5[nH]4)s3)[nH]c2c1.

What is the InChIKey of N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?

The InChIKey is JDMFRTPSSOIGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N8S.2ClH/c35-31(37-19-21-7-3-1-4-8-21)23-11-13-25-27(17-23)41-33(39-25)29-15-16-30(43-29)34-40-26-14-12-24(18-28(26)42-34)32(36)38-20-22-9-5-2-6-10-22;;/h1-18H,19-20H2,(H2,35,37)(H2,36,38)(H,39,41)(H,40,42);2*1H.

What are the key properties of N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?

N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride has a molecular weight of 653.64 g/mol, XLogP of 7.49, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-benzyl-2-[5-[6-(N'-benzylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride is sourced from PubChem (CID 70595089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).